PSI4 1.4: Open-source software for high-throughput quantum chemistry

0540602 - BFÚ 2021 RIV US eng J - Článek v odborném periodiku
Smith, D. G. A. - Burns, L. A. - Simmonett, A. C. - Parrish, R. M. - Schieber, M. C. - Galvelis, R. - Kraus, P. - Kruse, Holger - Di Remigio, R. - Alenaizan, A. - James, A. M. - Lehtola, S. - Misiewicz, J. P. - Scheurer, M. - Shaw, R. A. - Schriber, J. B. - Xie, Y. - Glick, Z. L. - Sirianni, D. A. - O'Brien, J. S. - Waldrop, J. M. - Kumar, A. - Hohenstein, E. G. - Pritchard, B. P. - Brooks, B. R. - Schaefer, H. F. - Sokolov, A. - Patkowski, K. - DePrince, A. E. - Bozkaya, U. - King, R. A. - Evangelista, F. A. - Turney, J. M. - Crawford, T. D. - Sherrill, C. D.
PSI4 1.4: Open-source software for high-throughput quantum chemistry.
Journal of Chemical Physics. Roč. 152, č. 18 (2020), č. článku 184108. ISSN 0021-9606. E-ISSN 1089-7690
Grant CEP: GA MŠMT EF15_003/0000477
Institucionální podpora: RVO:68081707
Klíčová slova: adapted perturbation-theory * density-functional theory * fragment potential method * coupled-cluster methods
Obor OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impakt faktor: 3.488, rok: 2020
Způsob publikování: Open access
https://aip.scitation.org/doi/10.1063/5.0006002

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows, method developers also have access to most of PSI4's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.
Trvalý link: http://hdl.handle.net/11104/0318226